相关论文: An efficient algorithm to calculate intrinsic ther…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
Estimation of Distribution Algorithms (EDAs) and Innovation Method are recognized methods for solving global optimization problems and for the estimation of parameters in diffusion processes, respectively. Well known is also that the…
We introduce a new transfer matrix method for calculating the thermodynamic properties of random-tiling models of quasicrystals in any number of dimensions, and describe how it may be used to calculate the phason elastic properties of these…
Score-based diffusion models have proven effective in image generation and have gained widespread usage; however, the underlying factors contributing to the performance disparity between stochastic and deterministic (i.e., the probability…
We present an efficient sampling method for computing a partition function and accelerating configuration sampling. The method performs a random walk in the $\lambda$ space, with $\lambda$ being any thermodynamic variable that characterizes…
This work considers a computationally and statistically efficient parameter estimation method for a wide class of latent variable models---including Gaussian mixture models, hidden Markov models, and latent Dirichlet allocation---which…
Terahertz Time-Domain Spectroscopy is a powerful technique for extracting the low-frequency optical properties of materials. However, the optical constants are difficult to determine directly from the experimental transfer function, such…
We develop an energy calculation algorithm leveraging quantum phase difference estimation (QPDE) scheme and a tensor-network-based unitary compression method in the preparation of superposition states and time-evolution gates. Alongside its…
Using synchronized near-infrared (NIR) and terahertz (THz) lasers, we have performed picosecond time-resolved THz spectroscopy of transient carriers in semiconductors. Specifically, we measured the temporal evolution of THz transmission and…
We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…
Landauer's erasure principle is generalized to nondeterministic processes on systems having an arbitrary number of non-symmetrical logical states. The condition that the process is applied in the same way, irrespective of the initial…
One of the primary motivations of the research in the field of computation is to optimize the cost of computation. The major ingredient that a computer needs is the energy to run a process, i.e., the thermodynamic cost. The analysis of the…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
Many naturally-occuring models in the sciences are well-approximated by simplified models, using multiscale techniques. In such settings it is natural to ask about the relationship between inverse problems defined by the original problem…
Spectral methods have greatly advanced the estimation of latent variable models, generating a sequence of novel and efficient algorithms with strong theoretical guarantees. However, current spectral algorithms are largely restricted to…
Landauer's principle bridges information theory and thermodynamics by linking the entropy change of a system during a process to the average energy dissipated to its environment. Although typically discussed in the context of erasing a…